E4A
Summary
| Name: | (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-({1-[3-(propan-2-yl)phenyl]cyclopropyl}amino)ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one |
| Formula: | C35 H43 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 569.734 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-({1-[3-(propan-2-yl)phenyl]cyclopropyl}amino)ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one |
| OpenEye OEToolkits | 2.0.6 | (4~{S})-19-ethanoyl-4-[(1~{R})-1-oxidanyl-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.1^{6,10}]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(Cc3cc(OCCCCNc1cc(cc(c1)C(C)=O)C(N2)=O)ccc3)C(CNC4(CC4)c5cc(ccc5)C(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C35H43N3O4/c1-23(2)26-9-7-10-29(19-26)35(12-13-35)37-22-33(40)32-17-25-8-6-11-31(16-25)42-15-5-4-14-36-30-20-27(24(3)39)18-28(21-30)34(41)38-32/h6-11,16,18-21,23,32-33,36-37,40H,4-5,12-15,17,22H2,1-3H3,(H,38,41)/t32-,33+/m0/s1 |
| InChIKey | InChI | 1.03 | LUJWXMKDHHFLOK-JHOUSYSJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1cccc(c1)C2(CC2)NC[C@@H](O)[C@@H]3Cc4cccc(OCCCCNc5cc(cc(c5)C(=O)N3)C(C)=O)c4 |
| SMILES | CACTVS | 3.385 | CC(C)c1cccc(c1)C2(CC2)NC[CH](O)[CH]3Cc4cccc(OCCCCNc5cc(cc(c5)C(=O)N3)C(C)=O)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)c1cccc(c1)C2(CC2)NC[C@H]([C@@H]3Cc4cccc(c4)OCCCCNc5cc(cc(c5)C(=O)C)C(=O)N3)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)c1cccc(c1)C2(CC2)NCC(C3Cc4cccc(c4)OCCCCNc5cc(cc(c5)C(=O)C)C(=O)N3)O |
